#
"""
QE class for interfacing with quantum espresso
"""
from __future__ import annotations
import numpy as np
import argparse
import os
from EPWpy.default.default import *
from EPWpy.structure.lattice import *
from EPWpy.structure.position_atoms import unit2prim
from EPWpy.utilities.k_gen import *
from EPWpy.utilities.epw_pp import *
from EPWpy.utilities.save_state import *
from EPWpy.utilities.printing import *
from EPWpy.utilities.constants import *
[docs]
class SetAbinit:
"""
This class sets input files for quantum espresso and EPW.
The default values are provided in set_vals class
"""
def __init__(self, type_input, system='si',code='.',env='mpirun'):
"""
**
Initialization of the set_QE class
**
This class is mostly used for inheritance
"""
self.system = system
self.code = code
self.home = os.getcwd()
self.env = env
os.system('mkdir '+self.system)
self.default_values()
self.set_values(type_input)
[docs]
def set_abi(self, input_abi):
if ('quadrupole' in input_abi.keys()):
self.abinit_params['control'] = self._quadrupole_calc()
self._set_QE2Abinit()
if('control' in input_abi.keys()):
for key in input_abi['control'].keys():
self.abinit_params['control'][key] = input_abi[key]
if('common' in input_abi.keys()):
self._set_common(input_abi,'atom')
self._set_common(input_abi,'cell')
self._set_common(input_abi,'kpoints')
self._set_common(input_abi,'band')
self._set_common(input_abi,'electron')
self._set_common(input_abi,'pseudo')
self.abinit_params['common']={}
for key in input_abi['common'].keys():
self.abinit_params['common'][key] = input_abi['common'][key]
def _set_common(self,input_abi,keyin):
delete = []
for key in input_abi['common'].keys():
if key in self.abinit_params[keyin].keys():
self.abinit_params[keyin][key] = input_abi['common'][key]
print(key,self.abinit_params[keyin][key])
delete.append(key)
for key in delete:
del input_abi['common'][key]
def _set_QE2Abinit(self):
self._set_cell()
self._set_atom()
self._set_band()
self._set_kpoints()
self._set_electron()
self._set_pseudo()
def _set_cell(self, input_abi = None):
self.abinit_params['cell'] = {}
a,self.abinit_params['cell']['rprim']= unit2prim(self.QE.pw_cell_parameters['lattice_vector'])
a = a/Bohr2Ang
self.abinit_params['cell']['acell'] = f'3*{a}'
def _set_atom(self, input_abi= None):
self.abinit_params['atom'] = {}
self.abinit_params['atom']['type']= 'xred' #pw_atomic_positions['atomic_position_type']
typeat = [1]
typ_prev = self.QE.pw_atomic_positions['atoms'][0]
self.abinit_params['atom']['ntypat']= self.QE.pw_system['ntyp'] #pw_atomic_positions['atomic_position_type']
self.abinit_params['atom']['natom']= self.QE.pw_system['nat'] #pw_atomic_positions['atomic_position_type']
self.abinit_params['atom']['znucl'] = []
for i in range(len(self.QE.pw_atomic_species['mass'])):
self.abinit_params['atom']['znucl'].append(int(np.floor(self.QE.pw_atomic_species['mass'][i]/2)))
for i,typ in enumerate(self.QE.pw_atomic_positions['atoms']):
if typ != typ_prev:
typeat.append(typeat[-1]+1)
else:
if(i > 0):
typeat.append(typeat[-1])
self.abinit_params['atom']['typat'] = typeat
self.abinit_params['atom']['atomic_pos'] = self.QE.pw_atomic_positions['atomic_pos']
def _set_band(self, input_abi= None):
self.abinit_params['band'] = {}
if ('nband' in self.QE.pw_system.keys()):
self.abinit_params['nband'] = self.QE.pw_system['nband']
else:
self.abinit_params['band']['nband'] = None
self.abinit_params['band']['ecut'] = self.QE.pw_system['ecutwfc']*Ryd2Hart
def _set_kpoints(self, input_abi = None):
self.abinit_params['kpoints'] = {}
T = ' '
for i in range(len(self.QE.pw_kpoints['kpoints'][:,0])):
for j in range(len(self.QE.pw_kpoints['kpoints'][0,:])):
T += str(int(self.QE.pw_kpoints['kpoints'][i,j]))+' '
self.abinit_params['kpoints']['ngkpt'] = T # self.QE.pw_kpoints['kpoints']
def _set_electron(self, input_abi = None):
self.abinit_params['electron'] = {'nstep': 100,
'diemac': 9.0}
def _set_pseudo(self, input_abi = None):
self.abinit_params['pseudo'] = {}
self.abinit_params['pseudo']['pp_dirpath'] = self.QE.pw_control['pseudo_dir']
self.abinit_params['pseudo']['pseudo'] = self.QE.pw_atomic_species['pseudo']
def _quadrupole_calc(self):
quadrupole_inp = {'ndtset':5,
'###dset 1': ' ',
'getwfk1':0,
'kptopt1':1,
'nqpt1':0,
'tolvrs1':'1.0d-10',
'###dset 2': ' ',
'iscf2':-3,
'rfelfd2':2,
'tolwfr2':'1.0d-22',
'rfdir2':'1 1 1',
'###dset 3': ' ',
'getddk3':2,
'iscf3':'-3',
'rf2_dkdk3':3,
'tolwfr3': '1.0d-22',
'###dset 4': ' ',
'getddk4':2,
'rfelfd4':3,
'rfphon4':1,
'rfatpol4':'1 2',
'rfdir4':'1 1 1',
'tolvrs4':'1.0d-10',
'prepalw4': 2,
'###dset 5': ' ',
'optdriver5': 10,
'get1wf5':4,
'get1den5':4,
'getddk5':2,
'getdkdk5':3,
'lw_qdrpl5':1,
'###Common': ' ',
'getwfk': 1,
'useylm':1,
'kptopt':2}
return(quadrupole_inp)
